2-[[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile

C12H19N3O2S — CID 106526891

IUPAC2-[[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
SMILESCCOC(CC)(CC)c1noc(CSCC#N)n1
InChIInChI=1S/C12H19N3O2S/c1-4-12(5-2,16-6-3)11-14-10(17-15-11)9-18-8-7-13/h4-6,8-9H2,1-3H3
InChIKeyXWZGPLKYZIWGIO-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.88
Rot. Bonds8

About 2-[[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile

2-[[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile (PubChem CID 106526891) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-[[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
PubChem CID106526891
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name2-[[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
SMILESCCOC(CC)(CC)c1noc(CSCC#N)n1
InChIInChI=1S/C12H19N3O2S/c1-4-12(5-2,16-6-3)11-14-10(17-15-11)9-18-8-7-13/h4-6,8-9H2,1-3H3
InChIKeyXWZGPLKYZIWGIO-UHFFFAOYSA-N
XLogP2.88
TPSA71.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 116740959
4-[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-2-amine
CID 116740998
1-[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 116740982
N-[[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine
CID 116740991
2-[[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 116740930
1-amino-3-[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol
CID 116741023
2-[[3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
CID 106525403
N-[[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine
CID 116740963
2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]acetonitrile
CID 106527167
1-cyclopropyl-N-[[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]methyl]methanamine
CID 116740888
3-(3-ethoxypentan-3-yl)-N-methyl-1,2,4-oxadiazol-5-amine
CID 116778214
2-[[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]methylamino]acetamide
CID 107436718

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile?
The IUPAC name of 2-[[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile (CID 106526891) is 2-[[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile.
What is the SMILES notation for 2-[[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile?
The canonical SMILES for 2-[[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile is CCOC(CC)(CC)c1noc(CSCC#N)n1.
What is the InChIKey of 2-[[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile?
The InChIKey is XWZGPLKYZIWGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-4-12(5-2,16-6-3)11-14-10(17-15-11)9-18-8-7-13/h4-6,8-9H2,1-3H3.
What are the key properties of 2-[[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile?
2-[[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile has a molecular weight of 269.37 g/mol, XLogP of 2.88, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile is sourced from PubChem (CID 106526891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).